[4-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium

Systemtic Name: [4-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium Openeye Name: [4-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)ammonium CAS Name: [4-[(2R)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-methyl-(4-pyrimidinylmethyl)ammonium IUPAC Name: [4-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium Traditional Name: [4-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-methyl-(4-pyrimidylmethyl)ammonium Formula: C23H36N4O3+2 MolecularWeight: 416.55694

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC1=CC(=C(C=C1)OCC(C[NH+]2CCCCCC2)O)OC)CC3=NC=NC=C3

Isomeric SMILES

C[NH+](CC1=CC(=C(C=C1)OC[C@@H](C[NH+]2CCCCCC2)O)OC)CC3=NC=NC=C3

InChI

InChI=1S/C23H34N4O3/c1-26(15-20-9-10-24-18-25-20)14-19-7-8-22(23(13-19)29-2)30-17-21(28)16-27-11-5-3-4-6-12-27/h7-10,13,18,21,28H,3-6,11-12,14-17H2,1-2H3/p+2/t21-/m1/s1